Related papers: First principle based phase stability in PMN-xPT
Recent discovery of the ferroelectric nematic phase N_F resurrects a question about stability of the uniform N_F state with respect to the formation of either standard for solid ferroelectrics domain structure, or often occurring in liquid…
We have investigated various physical properties including phonon dispersion, thermodynamic parameters, optical constants, Fermi surface, Mulliken bond population, theoretical Vickers hardness and damage tolerance of anti-perovskite A3BX…
We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density.…
We experimentally investigate the statistical behaviour of a model two-dimensional granular system undergoing stationary sedimentation. Buoyant cylindrical particles are rotated in liquid-filled drum, thus confined in a harmonic centripetal…
We studied the nuclear relaxation rate 1/T1 of a ferromagnetic-superconducting system from the mean field model proposed in Ref.14. This model predicts the existence of a set of gapless excitations in the energy spectrum which will affect…
CP(N-1) model with topological term is numerically studied. The topological charge distribution P(Q) is calculated and then transformed to the partition function Z($\theta$) as a function of $\theta$ parameter. In the strong coupling…
We report the synthesis, crystal structure and magnetic properties of the triply-capped, slightly distorted trigonal-prismatic complex [Er(PPTMP)$_2$(H$_2$O)][OTf]$_3$ (PPTMP =…
We studied dielectric properties of a polar nematic phase (NF) sandwiched between two gold or ITO electrodes, serving as a cell surfaces. In bulk, NF is expected to exhibit a Goldstone mode (phason), because polarization can uniformly…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…
In this review we address some of the experimental challenges found in the x-ray diffraction characterization of the low-symmetry phases recently discovered in the PZT, PZN-PT and PMN-PT piezoelectric systems around their morphotropic phase…
A key to optimizing the growth of the new single-crystal relaxor ferroelectrics is resolving basic questions concerning their structural properties and energetics. We report on initial first-principles total energy and force calculations,…
We study theoretically and numerically how hard frictionless particles in random packings can rearrange. We demonstrate the existence of two distinct unstable non-linear modes of rearrangement, both associated with the opening and the…
Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te alloys. The observed nanoscale inhomogeneities are shown to be…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
We calculate the temperature dependence of NMR relaxation rate and electrical resistivity for coupling to a local, strongly anharmonic phonon mode. We argue that the two-phonon Raman process is dominating NMR relaxation. Due to the strong…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
The prototypical antiferroelectric PbZrO$_3$ has several unsettled questions, such as the nature of the antiferroelectric transition, possible intermediate phase and the microscopic origin of the Pbam ground state. Using first principles,…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…